Molecule Details

YES-UNK-ce40b8c9-1 View Submission
[1H]
Molecular Properties
SMILES:
[1H]
MW: 1.01
Fraction sp3: 0.0
HBA: 0
HBD: 0
Rotatable Bonds: 0
TPSA: 0.0
cLogP: 0.11
Covalent Warhead: ✗
Covalent Fragment: ✗

[1H]

YES-UNK-ce40b8c9-1
1.000

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O=S1(=O)CC(O)C1

AAR-POS-0daf6b7e-24
0.077

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.077

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.067

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COC1C(O)C(O)C(O)C(O)C1O

MAR-TRE-ebcc4ad6-27
0.059

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N#CC1=NNC1O

ABI-SAT-95eab675-2
0.053

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N#CCC1C(O)C1F

ABI-SAT-2adc218e-8
0.053

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N#CC1C(O)C1C(N)=O

ABI-SAT-2adc218e-9
0.048

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CC(C)=CCCS(N)(=O)=O

MAK-UNK-53da93bf-4
0.043

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N#CC1CC(C(F)(F)F)C1O

ABI-SAT-2adc218e-10
0.040

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CC1CCC(C(C)C)C(O)C1

MAK-UNK-0cb6a3ad-5
0.038

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CC1CCC(C(C)(C)O)C(O)C1

TIM-UNK-7a1fe160-1
0.038

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OCC1OC(O)CC(O)C1O

MAR-TRE-ebcc4ad6-31
0.037

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CC(C)=CCN1CCC(O)CC1

MAK-UNK-5e88aa6a-12
0.037

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O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1

NAA-THE-6df3c070-1
0.037

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O=C(O)C1=CC(O)C(O)C(O)C1

AAR-POS-fca48359-21
0.037

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N#CC1CCC(O)CC1=O

ABI-SAT-2adc218e-3
0.036

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OC[C@H]1O[C@H](S[Au])[C@H](O)[C@@H](O)[C@@H]1O

JOH-UNI-44664832-3
0.036

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O=C1OC2C(O)C(O)OC2C1O

MAR-TRE-ebcc4ad6-40
0.034

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CCCC(O)N1CCC(O)CC1

MAK-UNK-5e88aa6a-11
0.034

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CS(=O)(=O)C1=NC=CC(O)N1

ABI-SAT-27442b71-2
0.033

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NC(=O)CN1C[C@H](O)CC1=O

MAR-TRE-fffca54f-94
0.033

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N#CC1CN(C(=O)CCl)C1O

ASH-UNK-e28bb067-9
0.032

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OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO

MAR-TRE-fffca54f-54
0.032

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N#CC1=NN=C(C(=O)C(=O)F)C1O

ABI-SAT-897caeb8-6
0.031

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C=C(C)C(CC=C(C)C)COC(C)=O

BET-COM-8a5969bb-2
0.031

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NS(=O)(=O)c1ccc(N2CCSCC2)cc1

WAR-XCH-b72a1bbc-1
0.030

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CC(CC(=O)O)n1ccn(C(C)CC(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-43
0.030

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CS(=O)(=O)c1ccc(N2CCNCC2)cc1

AAR-POS-5507155c-1
0.029

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N#CC1CCCC(C(F)(F)F)C(O)CC1

ABI-SAT-128a7dc3-9
0.029

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CS(=O)(=O)c1ccc(N2CCNCC2)cc1

AAR-POS-f650c5f2-1
0.029

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N#CC1C=CN(C(=O)CCl)S1(=O)=O

MAK-UNK-6c8f5f75-5
0.029

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OCC1OC2[S-][Au+]OC2C(O)C1O

KEI-TRE-7b5df8db-1
0.028

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C[C@H]1C[C@@H](O)CN1C(=O)[C@H]1CC[C@H](C)CC1

RAF-POL-950dada1-1
0.028

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O=C(CCl)Nc1cnc(C2CC2)nc1

YOI-UNK-4c10088f-1
0.027

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OCC(CO)N[C@H]1C[C@@](O)(CO)[C@H](O)[C@H](O)[C@@H]1O

MAR-TRE-fffca54f-76
0.027

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OC1COC(N(c2cncnc2)C2OCC(O)C(O)C2O)C(O)C1O

MAR-TRE-85681e92-89
0.027

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C=C1CCN(c2ccc(C(F)(F)F)cc2)C1=O

MAR-UNK-2ebea07b-1
0.027

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COc1ccc(N(c2ccc(OC)cc2)C2CCC(O)CC2)cc1

WAR-XCH-bdd24732-6
0.027

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OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7
0.027

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C=C(OC1C=CC=C(C(=O)O)C1O)C(=O)O

MAR-UCB-195bc32d-52
0.026

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NS(=O)(=O)c1ccc(N2CCC(CO)CC2)cc1

WAR-XCH-b72a1bbc-14
0.026

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COC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-9
0.026

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O=NN(CCCl)C(=O)NC1C(O)CCCC1O

MAR-UCB-195bc32d-1
0.026

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COC1C(C)OC(c2ccsc2)C1O

MAK-UNK-acefcb18-9
0.026

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CC1COC(c2ccsc2)C(O)C1O

MAK-UNK-acefcb18-11
0.026

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O=C(CCl)N1CCN(c2ccc(F)cc2)CC1

MAT-POS-162a9720-4
0.026

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O=C(O)C1CC(O)CN1c1cncnc1

MAR-TRE-85681e92-86
0.025

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O=C1Nc2cc(N3CCCC3)ccc2C1=O

LOR-NOR-30067bb9-1
0.025

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CNC(=O)NC1=C([C@H](C)C(=O)NC)CC(O)C1

JON-UIO-cc955e79-7
0.025

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1ccsc1

MED-UNK-28939ac5-1
0.025

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COc1ccc2cc([C@H](C)C(=O)O)ccc2c1

EVA-UNK-a6bd3264-1
0.025

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CNCc1c[nH]c2ccc(F)cc12

DAR-DIA-eace69ff-36
0.025

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CC1C(O)CCCN1Cc1ccccc1

MAK-UNK-6435e6c2-9
0.024

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CC1C(O)CCCN1Cc1ccccc1

AAR-POS-0daf6b7e-26
0.024

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CC(C)N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-53
0.024

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N#CCC(=O)c1ccc2c(c1)OCCO2

MAR-TRE-a3327163-77
0.024

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NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1

MAR-TRE-ebcc4ad6-11
0.024

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OC1CC(O)CC(Oc2csc(CCl)n2)C1

MAR-TRE-36bf7dba-49
0.024

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NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1

KEI-TRE-fa9ada3e-17
0.024

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O=C(NC(=O)c1ccccc1)NC1CCCCC1

ZAC-WAB-b0242612-1
0.024

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N=C(N)CCN(C(=O)CCl)C1CCS(=O)(=O)C1

DAN-PUR-6788a628-1
0.024

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NC(=O)CCN(C(=O)CCl)C1CCS(=O)(=O)C1

DAN-PUR-6788a628-2
0.024

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CCN(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-54
0.024

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CC(C(=O)N(C(=O)C(C)c1ccccc1)C1CCC(O)CC1)c1ccccc1

WAR-XCH-bdd24732-1
0.024

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NC(=O)c1ncn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)n1

MAR-TRE-fffca54f-44
0.024

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COc1ccc(N2CCN(C(=O)CCl)CC2)cc1

AAR-POS-0daf6b7e-18
0.024

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O=C1C2C=CC=CC2[Se]N1c1ccc(O)cc1

AMI-CSI-2339ae1c-2
0.023

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CN(CN1CCC(O)CC1)CN1CCN(C(=O)CCl)CC1

MAK-UNK-e4a48a85-14
0.023

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O=C(O)c1ccc(N2C[C@H](O)C3(CC3)C2)nn1

RAF-POL-b61b4b25-3
0.023

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CC(C)NC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-23
0.023

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NS(=O)(=O)c1ccc(N2CCC(N3CCCCCC3)CC2)cc1

WAR-XCH-b72a1bbc-11
0.023

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O=C(CCl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1

MAT-POS-162a9720-5
0.023

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O=c1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1

MAR-TRE-fffca54f-53
0.023

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COCC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-23
0.023

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O=C1C2C=CC=CC2[Se]N1c1ccc(F)cc1

AMI-CSI-2ea5bed6-2
0.023

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CSCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1

LAV-MCD-880a620a-1
0.023

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OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O

PIF-HER-318f5060-1
0.023

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CC1COCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-1
0.023

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NS(=O)(=O)c1ccc(N2CCC(N3CCCCC3)CC2)cc1

WAR-XCH-b72a1bbc-10
0.023

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NC1CN(C(N)c2ccsc2)CCC1O

RAF-SAT-b3ff87a1-3
0.023

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CC1CN(C)CCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-4
0.023

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C[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@H]1O

MAR-TRE-fffca54f-37
0.023

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CC(=O)Nc1cccc(N2CCCC2O)c1

MAK-UNK-7a704a63-13
0.022

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CC(=O)Nc1cccc(N2CCCC2O)c1

MAK-UNK-c8c8f7e2-26
0.022

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CC1OCCN(c2ccc(C#N)nc2)C1C

JOH-UNI-522b0723-2
0.022

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CC1CNCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-3
0.022

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N#Cc1ccc(N2CCCOCC2)cn1

AAR-POS-d2a4d1df-19
0.022

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Nc1ncn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)n1

MAR-TRE-fffca54f-24
0.022

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CN1CCN(c2ccc(CN3CCC(O)CC3)cc2)CC1

MAK-UNK-acefcb18-27
0.022

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CC1C(C)N(c2ccc(C#N)nc2)CCN1C

JOH-UNI-522b0723-6
0.022

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NC(=O)c1ncn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c1O

MAR-TRE-fffca54f-22
0.022

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Nc1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)n1

MAR-TRE-fffca54f-36
0.022

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NS(=O)(=O)c1ccc(N2CCC(c3ccncc3)CC2)cc1

WAR-XCH-b72a1bbc-15
0.022

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O=c1ccn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1

MAR-TRE-fffca54f-51
0.022

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NS(=O)(=O)c1ccc(N2CCC(c3ccco3)CC2)cc1

WAR-XCH-b72a1bbc-7
0.022

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Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1

VLA-UNK-97b36d61-1
0.022

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CCOCC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-20
0.022

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NC(O)C1CCCC1C(C1C=CC=C1)N1C=CC(O)C=C1

WES-WAB-adc860f2-1
0.022

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C[C@H](N[C@@H]1COC[C@H]1O)c1cccc(Cl)c1

JOH-IMS-1436231f-1
0.022

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Discussion:

Contributor: Yest L., Sixth U. - Thu, 13 Jan 2022 01:43:23 +0000